FMO DATABASE

FMODB ID: 2JQ8R

Calculation Name: 5JVV-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JVV

Chain ID: B

ChEMBL ID:

UniProt ID: A0A1S4

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4272339.731844
FMO2-HF: Nuclear repulsion	4157091.40317
FMO2-HF: Total energy	-115248.328674
FMO2-MP2: Total energy	-115580.87137

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:3:SER)

Summations of interaction energy for fragment #1(B:3:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.131	2.385	-0.012	-1.347	-1.158	0.002

Interaction energy analysis for fragmet #1(B:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.000

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	5	THR	0	-0.015	-0.006	3.886	1.644	3.683	-0.016	-1.148	-0.875	0.003
4	B	6	LEU	0	-0.001	0.003	6.920	-0.411	-0.411	0.000	0.000	0.000	0.000
5	B	7	LYS	1	0.730	0.861	9.970	0.278	0.278	0.000	0.000	0.000	0.000
6	B	8	ASP	-1	-0.773	-0.863	13.118	-0.190	-0.190	0.000	0.000	0.000	0.000
7	B	9	SER	0	0.008	-0.021	14.306	0.005	0.005	0.000	0.000	0.000	0.000
8	B	10	LEU	0	-0.031	0.007	16.473	0.016	0.016	0.000	0.000	0.000	0.000
9	B	11	SER	0	0.020	0.000	19.910	0.004	0.004	0.000	0.000	0.000	0.000
10	B	12	GLY	0	0.071	0.026	22.517	-0.001	-0.001	0.000	0.000	0.000	0.000
11	B	13	LYS	1	0.854	0.904	26.356	0.018	0.018	0.000	0.000	0.000	0.000
12	B	14	ASP	-1	-0.882	-0.935	23.164	-0.020	-0.020	0.000	0.000	0.000	0.000
13	B	15	PHE	0	-0.008	-0.004	21.667	-0.012	-0.012	0.000	0.000	0.000	0.000
14	B	16	LEU	0	0.003	0.002	24.067	-0.010	-0.010	0.000	0.000	0.000	0.000
15	B	17	ASP	-1	-0.870	-0.927	27.082	-0.042	-0.042	0.000	0.000	0.000	0.000
16	B	18	ALA	0	-0.004	0.015	22.870	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	19	PHE	0	-0.011	-0.013	21.868	-0.021	-0.021	0.000	0.000	0.000	0.000
18	B	20	SER	0	-0.077	-0.029	26.721	0.012	0.012	0.000	0.000	0.000	0.000
19	B	21	PHE	0	0.023	-0.012	29.763	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	22	PHE	0	-0.019	0.001	32.327	0.003	0.003	0.000	0.000	0.000	0.000
21	B	23	ALA	0	0.001	-0.013	34.101	0.003	0.003	0.000	0.000	0.000	0.000
22	B	24	ASP	-1	-0.866	-0.890	37.780	-0.059	-0.059	0.000	0.000	0.000	0.000
23	B	25	ARG	1	0.861	0.881	39.215	0.056	0.056	0.000	0.000	0.000	0.000
24	B	26	ASP	-1	-0.712	-0.813	36.068	-0.079	-0.079	0.000	0.000	0.000	0.000
25	B	27	PRO	0	-0.037	-0.014	34.100	0.002	0.002	0.000	0.000	0.000	0.000
26	B	28	THR	0	0.007	0.003	33.898	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	29	ASN	0	-0.091	-0.065	36.908	0.005	0.005	0.000	0.000	0.000	0.000
28	B	30	GLY	0	0.019	0.007	39.182	0.004	0.004	0.000	0.000	0.000	0.000
29	B	31	PHE	0	-0.044	-0.019	40.338	0.001	0.001	0.000	0.000	0.000	0.000
30	B	32	VAL	0	-0.056	-0.031	37.324	0.003	0.003	0.000	0.000	0.000	0.000
31	B	33	HIS	0	-0.009	-0.001	40.724	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	34	TYR	0	-0.034	-0.034	34.745	0.001	0.001	0.000	0.000	0.000	0.000
33	B	35	VAL	0	-0.010	0.003	38.022	0.001	0.001	0.000	0.000	0.000	0.000
34	B	36	SER	0	-0.005	-0.044	36.918	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	37	ARG	1	0.770	0.868	30.553	0.049	0.049	0.000	0.000	0.000	0.000
36	B	38	GLU	-1	-0.822	-0.893	35.738	-0.042	-0.042	0.000	0.000	0.000	0.000
37	B	39	VAL	0	-0.018	-0.003	38.638	0.004	0.004	0.000	0.000	0.000	0.000
38	B	40	ALA	0	0.026	0.014	35.869	0.003	0.003	0.000	0.000	0.000	0.000
39	B	41	GLU	-1	-0.860	-0.925	33.544	-0.035	-0.035	0.000	0.000	0.000	0.000
40	B	42	GLY	0	-0.060	-0.025	37.420	0.003	0.003	0.000	0.000	0.000	0.000
41	B	43	GLU	-1	-0.890	-0.932	40.949	-0.029	-0.029	0.000	0.000	0.000	0.000
42	B	44	GLY	0	-0.013	0.003	38.612	0.001	0.001	0.000	0.000	0.000	0.000
43	B	45	LEU	0	0.005	0.015	36.616	0.001	0.001	0.000	0.000	0.000	0.000
44	B	46	VAL	0	-0.011	0.001	31.622	-0.003	-0.003	0.000	0.000	0.000	0.000
45	B	47	LYS	1	0.838	0.916	32.410	0.027	0.027	0.000	0.000	0.000	0.000
46	B	48	VAL	0	0.001	0.019	28.713	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	49	THR	0	-0.023	-0.018	29.171	0.005	0.005	0.000	0.000	0.000	0.000
48	B	50	SER	0	-0.030	-0.029	30.764	0.002	0.002	0.000	0.000	0.000	0.000
49	B	51	SER	0	-0.063	-0.037	27.842	0.005	0.005	0.000	0.000	0.000	0.000
50	B	52	GLY	0	0.005	0.005	26.386	0.005	0.005	0.000	0.000	0.000	0.000
51	B	53	SER	0	0.002	-0.020	25.198	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	54	VAL	0	-0.006	-0.003	25.710	0.003	0.003	0.000	0.000	0.000	0.000
53	B	55	TYR	0	-0.018	0.008	27.760	-0.005	-0.005	0.000	0.000	0.000	0.000
54	B	56	LEU	0	0.007	-0.010	27.182	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	57	GLY	0	0.034	0.005	31.243	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	58	VAL	0	0.018	0.020	34.473	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.795	-0.876	37.859	-0.025	-0.025	0.000	0.000	0.000	0.000
58	B	60	HIS	0	-0.032	-0.001	39.278	0.002	0.002	0.000	0.000	0.000	0.000
59	B	61	THR	0	-0.060	-0.042	42.810	0.002	0.002	0.000	0.000	0.000	0.000
60	B	62	ASN	0	-0.075	-0.050	46.210	0.003	0.003	0.000	0.000	0.000	0.000
61	B	63	THR	0	0.023	0.009	47.467	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	64	LEU	0	-0.049	-0.004	45.479	0.000	0.000	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.014	-0.010	50.133	0.001	0.001	0.000	0.000	0.000	0.000
64	B	66	LEU	0	0.016	0.001	50.321	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	67	THR	0	-0.049	-0.029	50.921	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	68	ASP	-1	-0.880	-0.935	47.555	-0.035	-0.035	0.000	0.000	0.000	0.000
67	B	69	ILE	0	-0.053	-0.025	43.759	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	70	GLY	0	0.015	0.001	43.656	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	71	ARG	1	0.716	0.849	41.051	0.034	0.034	0.000	0.000	0.000	0.000
70	B	72	LYS	1	0.859	0.910	40.834	0.029	0.029	0.000	0.000	0.000	0.000
71	B	73	SER	0	-0.007	-0.021	35.367	0.002	0.002	0.000	0.000	0.000	0.000
72	B	74	VAL	0	-0.018	-0.009	32.075	0.002	0.002	0.000	0.000	0.000	0.000
73	B	75	ARG	1	0.904	0.951	30.266	0.106	0.106	0.000	0.000	0.000	0.000
74	B	76	LEU	0	-0.028	-0.002	27.364	0.001	0.001	0.000	0.000	0.000	0.000
75	B	77	GLU	-1	-0.768	-0.871	26.377	-0.135	-0.135	0.000	0.000	0.000	0.000
76	B	78	SER	0	-0.014	-0.007	22.303	0.007	0.007	0.000	0.000	0.000	0.000
77	B	79	THR	0	-0.043	-0.029	23.998	0.000	0.000	0.000	0.000	0.000	0.000
78	B	80	ASP	-1	-0.877	-0.919	19.905	-0.195	-0.195	0.000	0.000	0.000	0.000
79	B	81	LYS	1	0.796	0.891	20.300	0.201	0.201	0.000	0.000	0.000	0.000
80	B	82	ILE	0	-0.005	0.010	15.298	-0.027	-0.027	0.000	0.000	0.000	0.000
81	B	83	ASP	-1	-0.837	-0.937	14.907	-0.442	-0.442	0.000	0.000	0.000	0.000
82	B	84	HIS	1	0.784	0.876	11.541	0.500	0.500	0.000	0.000	0.000	0.000
83	B	85	GLY	0	-0.011	0.011	8.479	-0.007	-0.007	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.041	-0.025	5.848	0.061	0.061	0.000	0.000	0.000	0.000
85	B	87	VAL	0	0.011	-0.001	9.864	0.089	0.089	0.000	0.000	0.000	0.000
86	B	88	ILE	0	-0.006	0.003	10.342	0.003	0.003	0.000	0.000	0.000	0.000
87	B	89	ALA	0	0.039	0.018	13.765	0.025	0.025	0.000	0.000	0.000	0.000
88	B	90	ASP	-1	-0.795	-0.843	17.509	0.002	0.002	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.017	0.003	19.146	0.005	0.005	0.000	0.000	0.000	0.000
90	B	92	LYS	1	0.790	0.885	22.841	0.006	0.006	0.000	0.000	0.000	0.000
91	B	93	HIS	1	0.794	0.898	25.708	0.034	0.034	0.000	0.000	0.000	0.000
92	B	94	MET	0	-0.004	0.045	26.914	-0.007	-0.007	0.000	0.000	0.000	0.000
93	B	95	PRO	0	0.000	0.012	28.843	0.007	0.007	0.000	0.000	0.000	0.000
94	B	96	GLY	0	0.011	-0.007	32.029	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	97	SER	0	-0.037	-0.031	34.181	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	98	ILE	0	-0.015	0.007	35.848	0.004	0.004	0.000	0.000	0.000	0.000
97	B	99	CYS	0	-0.053	-0.013	38.797	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	100	GLY	0	0.056	0.005	40.740	0.001	0.001	0.000	0.000	0.000	0.000
99	B	101	ALA	0	-0.036	-0.009	35.887	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	102	TRP	0	0.006	-0.026	32.069	0.004	0.004	0.000	0.000	0.000	0.000
101	B	103	PRO	0	-0.058	-0.009	29.901	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	104	ALA	0	0.063	0.035	27.919	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	105	PHE	0	-0.054	-0.039	18.638	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	106	TRP	0	-0.007	-0.019	22.772	-0.012	-0.012	0.000	0.000	0.000	0.000
105	B	107	THR	0	-0.030	-0.025	18.942	-0.017	-0.017	0.000	0.000	0.000	0.000
106	B	108	VAL	0	0.030	0.032	22.433	0.008	0.008	0.000	0.000	0.000	0.000
107	B	109	GLY	0	0.066	0.038	24.252	-0.013	-0.013	0.000	0.000	0.000	0.000
108	B	110	ASP	-1	-0.874	-0.944	25.735	-0.165	-0.165	0.000	0.000	0.000	0.000
109	B	111	THR	0	-0.096	-0.046	28.708	0.014	0.014	0.000	0.000	0.000	0.000
110	B	112	TRP	0	-0.020	-0.012	29.206	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	113	PRO	0	0.080	0.045	31.077	0.007	0.007	0.000	0.000	0.000	0.000
112	B	114	ASP	-1	-0.894	-0.963	30.471	-0.113	-0.113	0.000	0.000	0.000	0.000
113	B	115	ASP	-1	-0.823	-0.896	27.725	-0.170	-0.170	0.000	0.000	0.000	0.000
114	B	116	GLY	0	0.013	0.026	26.126	-0.014	-0.014	0.000	0.000	0.000	0.000
115	B	117	GLU	-1	-0.864	-0.891	24.445	-0.137	-0.137	0.000	0.000	0.000	0.000
116	B	118	ILE	0	-0.009	-0.006	18.311	-0.006	-0.006	0.000	0.000	0.000	0.000
117	B	119	ASH	0	-0.006	-0.047	22.286	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	120	ILE	0	-0.028	-0.010	18.016	0.000	0.000	0.000	0.000	0.000	0.000
119	B	121	ILE	0	-0.040	-0.032	21.634	0.012	0.012	0.000	0.000	0.000	0.000
120	B	122	GLU	-1	-0.785	-0.884	24.566	-0.107	-0.107	0.000	0.000	0.000	0.000
121	B	123	GLY	0	-0.001	-0.007	28.175	0.002	0.002	0.000	0.000	0.000	0.000
122	B	124	VAL	0	0.011	0.010	31.564	0.001	0.001	0.000	0.000	0.000	0.000
123	B	125	ASN	0	-0.025	-0.023	35.271	0.003	0.003	0.000	0.000	0.000	0.000
124	B	126	THR	0	-0.065	-0.060	36.614	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	127	GLN	0	-0.024	0.007	30.800	0.005	0.005	0.000	0.000	0.000	0.000
126	B	128	SER	0	0.012	-0.001	32.933	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.087	-0.050	29.188	0.007	0.007	0.000	0.000	0.000	0.000
128	B	130	ASN	0	0.002	-0.011	23.448	0.002	0.002	0.000	0.000	0.000	0.000
129	B	131	THR	0	0.016	0.009	27.425	0.007	0.007	0.000	0.000	0.000	0.000
130	B	132	MET	0	-0.018	0.015	21.567	-0.009	-0.009	0.000	0.000	0.000	0.000
131	B	133	VAL	0	0.019	0.005	24.506	0.007	0.007	0.000	0.000	0.000	0.000
132	B	134	LEU	0	-0.007	-0.003	20.225	-0.021	-0.021	0.000	0.000	0.000	0.000
133	B	135	HIS	0	-0.012	0.007	24.580	0.006	0.006	0.000	0.000	0.000	0.000
134	B	136	THR	0	-0.019	-0.030	23.714	-0.013	-0.013	0.000	0.000	0.000	0.000
135	B	137	LYS	1	0.787	0.871	26.428	0.166	0.166	0.000	0.000	0.000	0.000
136	B	138	GLY	0	-0.005	-0.006	27.191	0.013	0.013	0.000	0.000	0.000	0.000
137	B	139	ASN	0	-0.073	-0.040	27.862	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	140	CYS	0	-0.028	0.003	22.957	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	141	GLU	-1	-0.820	-0.885	25.911	-0.089	-0.089	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.046	-0.009	22.099	-0.011	-0.011	0.000	0.000	0.000	0.000
141	B	143	THR	0	-0.034	-0.036	23.085	0.010	0.010	0.000	0.000	0.000	0.000
142	B	144	SER	0	-0.011	-0.014	19.949	0.003	0.003	0.000	0.000	0.000	0.000
143	B	145	ASP	-1	-0.747	-0.843	21.542	-0.090	-0.090	0.000	0.000	0.000	0.000
144	B	146	ASP	-1	-0.940	-0.965	23.571	-0.058	-0.058	0.000	0.000	0.000	0.000
145	B	147	ASP	-1	-0.818	-0.895	16.875	-0.143	-0.143	0.000	0.000	0.000	0.000
146	B	148	GLN	0	-0.028	-0.022	18.513	-0.043	-0.043	0.000	0.000	0.000	0.000
147	B	149	THR	0	-0.032	-0.026	20.560	0.012	0.012	0.000	0.000	0.000	0.000
148	B	150	GLY	0	0.020	0.022	22.626	0.009	0.009	0.000	0.000	0.000	0.000
149	B	151	THR	0	-0.082	-0.045	24.577	0.007	0.007	0.000	0.000	0.000	0.000
150	B	152	THR	0	-0.035	-0.042	25.754	-0.007	-0.007	0.000	0.000	0.000	0.000
151	B	153	THR	0	-0.059	-0.030	27.545	0.006	0.006	0.000	0.000	0.000	0.000
152	B	154	SER	0	-0.054	-0.028	29.283	0.007	0.007	0.000	0.000	0.000	0.000
153	B	155	ASN	0	0.013	-0.010	27.627	-0.007	-0.007	0.000	0.000	0.000	0.000
154	B	156	GLN	0	-0.040	-0.029	27.354	-0.015	-0.015	0.000	0.000	0.000	0.000
155	B	157	CYS	0	-0.078	-0.013	24.938	0.002	0.002	0.000	0.000	0.000	0.000
156	B	158	SER	0	-0.014	0.000	27.535	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	159	LEU	0	0.035	0.003	29.824	0.009	0.009	0.000	0.000	0.000	0.000
158	B	160	ASP	-1	-0.968	-0.972	32.378	-0.088	-0.088	0.000	0.000	0.000	0.000
159	B	161	ALA	0	-0.014	0.001	32.447	0.007	0.007	0.000	0.000	0.000	0.000
160	B	162	GLY	0	-0.023	-0.013	33.837	0.007	0.007	0.000	0.000	0.000	0.000
161	B	163	PRO	0	-0.003	-0.012	33.392	-0.006	-0.006	0.000	0.000	0.000	0.000
162	B	164	ALA	0	-0.022	-0.007	33.094	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	165	GLY	0	0.070	0.059	29.165	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	167	VAL	0	0.040	0.001	26.317	-0.008	-0.008	0.000	0.000	0.000	0.000
165	B	168	VAL	0	-0.028	-0.012	23.033	0.006	0.006	0.000	0.000	0.000	0.000
166	B	169	GLN	0	-0.014	0.007	25.729	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	170	GLY	0	0.054	0.007	24.813	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	171	THR	0	0.049	0.011	24.274	0.006	0.006	0.000	0.000	0.000	0.000
169	B	172	PRO	0	-0.003	-0.003	26.592	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	173	GLY	0	0.019	0.014	27.067	0.000	0.000	0.000	0.000	0.000	0.000
171	B	174	SER	0	-0.016	-0.017	24.567	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	175	TYR	0	0.078	0.036	25.534	-0.011	-0.011	0.000	0.000	0.000	0.000
173	B	176	GLY	0	0.059	0.026	28.264	0.007	0.007	0.000	0.000	0.000	0.000
174	B	177	SER	0	-0.011	-0.037	30.796	0.002	0.002	0.000	0.000	0.000	0.000
175	B	178	SER	0	-0.022	0.002	30.346	0.003	0.003	0.000	0.000	0.000	0.000
176	B	179	PHE	0	-0.007	0.037	22.904	0.004	0.004	0.000	0.000	0.000	0.000
177	B	180	ASN	0	0.011	-0.010	28.099	0.004	0.004	0.000	0.000	0.000	0.000
178	B	181	GLU	-1	-0.958	-0.971	30.338	-0.011	-0.011	0.000	0.000	0.000	0.000
179	B	182	GLN	0	-0.079	-0.044	27.853	0.008	0.008	0.000	0.000	0.000	0.000
180	B	183	GLY	0	-0.009	0.003	27.140	0.004	0.004	0.000	0.000	0.000	0.000
181	B	184	GLY	0	0.054	0.020	25.062	0.002	0.002	0.000	0.000	0.000	0.000
182	B	185	GLY	0	-0.025	-0.032	21.389	0.008	0.008	0.000	0.000	0.000	0.000
183	B	186	VAL	0	-0.038	-0.007	14.595	-0.004	-0.004	0.000	0.000	0.000	0.000
184	B	187	TYR	0	0.030	-0.003	17.712	0.001	0.001	0.000	0.000	0.000	0.000
185	B	188	ALA	0	-0.021	-0.011	12.384	-0.006	-0.006	0.000	0.000	0.000	0.000
186	B	189	MET	0	0.021	0.018	13.170	0.036	0.036	0.000	0.000	0.000	0.000
187	B	190	GLN	0	0.005	-0.012	6.571	0.130	0.130	0.000	0.000	0.000	0.000
188	B	191	TRP	0	-0.033	0.003	10.817	0.098	0.098	0.000	0.000	0.000	0.000
189	B	192	THR	0	-0.013	-0.012	9.152	-0.161	-0.161	0.000	0.000	0.000	0.000
190	B	193	ASP	-1	-0.806	-0.920	11.672	-0.429	-0.429	0.000	0.000	0.000	0.000
191	B	194	GLU	-1	-0.953	-0.976	13.642	-0.287	-0.287	0.000	0.000	0.000	0.000
192	B	195	PHE	0	-0.038	-0.031	10.351	0.045	0.045	0.000	0.000	0.000	0.000
193	B	196	ILE	0	0.020	0.020	14.215	-0.083	-0.083	0.000	0.000	0.000	0.000
194	B	197	LYS	1	0.800	0.911	12.689	0.282	0.282	0.000	0.000	0.000	0.000
195	B	198	LEU	0	0.048	0.017	14.113	-0.055	-0.055	0.000	0.000	0.000	0.000
196	B	199	TRP	0	-0.036	-0.034	10.934	-0.003	-0.003	0.000	0.000	0.000	0.000
197	B	200	PHE	0	0.019	0.006	16.658	-0.005	-0.005	0.000	0.000	0.000	0.000
198	B	201	PHE	0	0.006	-0.002	13.279	0.013	0.013	0.000	0.000	0.000	0.000
199	B	202	PRO	0	0.040	0.024	18.674	0.004	0.004	0.000	0.000	0.000	0.000
200	B	203	ARG	1	0.836	0.903	20.589	0.014	0.014	0.000	0.000	0.000	0.000
201	B	204	SER	0	-0.119	-0.067	21.642	0.004	0.004	0.000	0.000	0.000	0.000
202	B	205	ALA	0	-0.024	-0.008	20.123	0.013	0.013	0.000	0.000	0.000	0.000
203	B	206	ILE	0	-0.013	0.002	14.741	-0.016	-0.016	0.000	0.000	0.000	0.000
204	B	207	PRO	0	0.010	0.016	11.701	0.034	0.034	0.000	0.000	0.000	0.000
205	B	208	LYS	1	0.836	0.893	12.685	-0.140	-0.140	0.000	0.000	0.000	0.000
206	B	209	SER	0	-0.049	-0.045	7.071	0.001	0.001	0.000	0.000	0.000	0.000
207	B	210	ILE	0	-0.004	-0.004	8.903	0.072	0.072	0.000	0.000	0.000	0.000
208	B	211	GLU	-1	-0.828	-0.901	10.651	0.151	0.151	0.000	0.000	0.000	0.000
209	B	212	SER	0	-0.078	-0.041	10.049	-0.007	-0.007	0.000	0.000	0.000	0.000
210	B	213	ASP	-1	-0.835	-0.879	10.015	0.280	0.280	0.000	0.000	0.000	0.000
211	B	214	SER	0	-0.037	-0.024	6.030	0.061	0.061	0.000	0.000	0.000	0.000
212	B	215	PRO	0	-0.018	-0.005	5.552	0.217	0.217	0.000	0.000	0.000	0.000
213	B	216	ASP	-1	-0.823	-0.902	3.684	-1.133	-0.650	0.005	-0.194	-0.295	-0.001
214	B	217	VAL	0	-0.010	-0.010	5.209	0.176	0.170	-0.001	-0.005	0.012	0.000
215	B	218	SER	0	-0.076	-0.060	6.522	0.129	0.129	0.000	0.000	0.000	0.000
216	B	219	GLU	-1	-0.847	-0.887	9.033	0.223	0.223	0.000	0.000	0.000	0.000
217	B	220	PHE	0	-0.023	-0.012	8.427	-0.039	-0.039	0.000	0.000	0.000	0.000
218	B	221	GLY	0	0.011	0.016	11.923	0.009	0.009	0.000	0.000	0.000	0.000
219	B	222	THR	0	-0.018	-0.006	14.359	-0.036	-0.036	0.000	0.000	0.000	0.000
220	B	223	PRO	0	-0.022	0.004	14.613	0.005	0.005	0.000	0.000	0.000	0.000
221	B	224	MET	0	-0.013	0.029	16.893	0.033	0.033	0.000	0.000	0.000	0.000
222	B	225	GLY	0	0.049	0.021	18.703	0.017	0.017	0.000	0.000	0.000	0.000
223	B	226	ASN	0	-0.099	-0.071	17.224	-0.066	-0.066	0.000	0.000	0.000	0.000
224	B	227	PHE	0	0.061	0.032	18.321	0.019	0.019	0.000	0.000	0.000	0.000
225	B	228	LYS	1	0.881	0.905	15.815	0.156	0.156	0.000	0.000	0.000	0.000
226	B	229	GLY	0	0.022	0.013	19.244	0.024	0.024	0.000	0.000	0.000	0.000
227	B	230	THR	0	-0.047	-0.010	22.206	-0.009	-0.009	0.000	0.000	0.000	0.000
228	B	232	ASP	-1	-0.823	-0.899	18.542	-0.284	-0.284	0.000	0.000	0.000	0.000
229	B	233	ILE	0	0.024	-0.001	18.507	-0.008	-0.008	0.000	0.000	0.000	0.000
230	B	234	GLY	0	0.000	0.013	16.109	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	235	LYS	1	0.784	0.872	17.116	0.293	0.293	0.000	0.000	0.000	0.000
232	B	236	GLU	-1	-0.833	-0.900	19.436	-0.173	-0.173	0.000	0.000	0.000	0.000
233	B	237	PHE	0	-0.031	0.007	19.048	0.017	0.017	0.000	0.000	0.000	0.000
234	B	238	LYS	1	0.837	0.889	19.698	0.153	0.153	0.000	0.000	0.000	0.000
235	B	239	PRO	0	-0.001	-0.009	19.037	0.000	0.000	0.000	0.000	0.000	0.000
236	B	240	GLN	0	-0.002	0.016	19.259	0.051	0.051	0.000	0.000	0.000	0.000
237	B	241	LYS	1	0.834	0.918	20.359	0.135	0.135	0.000	0.000	0.000	0.000
238	B	242	LEU	0	0.020	0.002	17.551	-0.006	-0.006	0.000	0.000	0.000	0.000
239	B	243	VAL	0	-0.007	-0.006	21.976	0.016	0.016	0.000	0.000	0.000	0.000
240	B	244	PHE	0	0.024	0.008	21.501	-0.005	-0.005	0.000	0.000	0.000	0.000
241	B	245	ASP	-1	-0.841	-0.903	26.610	-0.092	-0.092	0.000	0.000	0.000	0.000
242	B	246	THR	0	-0.012	-0.018	30.313	0.004	0.004	0.000	0.000	0.000	0.000
243	B	247	THR	0	0.066	0.049	33.150	0.007	0.007	0.000	0.000	0.000	0.000
244	B	248	PHE	0	0.011	-0.020	36.062	0.003	0.003	0.000	0.000	0.000	0.000
245	B	249	CYS	0	-0.051	-0.004	39.196	0.001	0.001	0.000	0.000	0.000	0.000
246	B	250	GLY	0	0.061	0.040	39.464	-0.003	-0.003	0.000	0.000	0.000	0.000
247	B	251	ASP	-1	-0.844	-0.921	37.566	-0.068	-0.068	0.000	0.000	0.000	0.000
248	B	252	TRP	0	-0.024	0.023	31.393	0.002	0.002	0.000	0.000	0.000	0.000
249	B	253	ALA	0	0.042	0.021	37.299	0.004	0.004	0.000	0.000	0.000	0.000
250	B	254	GLY	0	0.010	-0.001	38.894	0.004	0.004	0.000	0.000	0.000	0.000
251	B	255	SER	0	-0.054	-0.037	40.339	0.003	0.003	0.000	0.000	0.000	0.000
252	B	256	VAL	0	0.006	0.009	38.686	0.002	0.002	0.000	0.000	0.000	0.000
253	B	257	TYR	0	-0.053	-0.033	42.032	0.002	0.002	0.000	0.000	0.000	0.000
254	B	258	GLY	0	0.007	-0.005	43.636	0.001	0.001	0.000	0.000	0.000	0.000
255	B	259	GLN	0	-0.077	-0.043	42.598	0.000	0.000	0.000	0.000	0.000	0.000
256	B	260	SER	0	-0.058	-0.040	42.297	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	261	ASP	-1	-0.722	-0.841	40.683	-0.037	-0.037	0.000	0.000	0.000	0.000
258	B	262	SER	0	-0.045	-0.018	41.898	0.002	0.002	0.000	0.000	0.000	0.000
259	B	264	PRO	0	-0.017	0.000	45.596	0.000	0.000	0.000	0.000	0.000	0.000
260	B	265	LEU	0	0.044	0.023	48.369	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	266	THR	0	-0.088	-0.074	50.951	0.001	0.001	0.000	0.000	0.000	0.000
262	B	267	LYS	1	0.756	0.876	52.222	0.027	0.027	0.000	0.000	0.000	0.000
263	B	268	GLU	-1	-0.905	-0.958	53.661	-0.030	-0.030	0.000	0.000	0.000	0.000
264	B	269	ASP	-1	-0.850	-0.921	49.218	-0.039	-0.039	0.000	0.000	0.000	0.000
265	B	270	SER	0	0.005	0.004	45.563	0.001	0.001	0.000	0.000	0.000	0.000
266	B	271	LEU	0	0.045	0.036	43.947	0.000	0.000	0.000	0.000	0.000	0.000
267	B	272	ALA	0	0.021	0.005	46.563	0.000	0.000	0.000	0.000	0.000	0.000
268	B	273	SER	0	-0.059	-0.046	48.759	0.002	0.002	0.000	0.000	0.000	0.000
269	B	275	ILE	0	0.030	0.013	45.735	0.001	0.001	0.000	0.000	0.000	0.000
270	B	276	ASP	-1	-0.812	-0.890	47.062	-0.025	-0.025	0.000	0.000	0.000	0.000
271	B	277	PHE	0	0.015	0.027	43.921	0.002	0.002	0.000	0.000	0.000	0.000
272	B	278	VAL	0	0.022	0.002	42.445	0.001	0.001	0.000	0.000	0.000	0.000
273	B	279	ALA	0	-0.011	0.011	45.113	0.001	0.001	0.000	0.000	0.000	0.000
274	B	280	THR	0	-0.057	-0.064	48.091	0.002	0.002	0.000	0.000	0.000	0.000
275	B	281	LYS	1	0.794	0.906	46.772	0.025	0.025	0.000	0.000	0.000	0.000
276	B	282	PRO	0	0.025	0.017	45.158	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	283	GLU	-1	-0.892	-0.962	43.705	-0.018	-0.018	0.000	0.000	0.000	0.000
278	B	284	GLU	-1	-0.871	-0.918	42.773	-0.023	-0.023	0.000	0.000	0.000	0.000
279	B	285	PHE	0	0.007	-0.003	39.318	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	286	LYS	1	0.913	0.961	38.725	0.014	0.014	0.000	0.000	0.000	0.000
281	B	287	GLU	-1	-0.859	-0.925	35.675	-0.019	-0.019	0.000	0.000	0.000	0.000
282	B	288	ALA	0	0.005	0.000	34.726	-0.003	-0.003	0.000	0.000	0.000	0.000
283	B	289	TYR	0	-0.034	-0.020	31.528	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	290	TRP	0	0.040	0.003	25.079	0.002	0.002	0.000	0.000	0.000	0.000
285	B	291	GLU	-1	-0.810	-0.867	27.494	-0.005	-0.005	0.000	0.000	0.000	0.000
286	B	292	ILE	0	0.014	0.022	21.836	0.004	0.004	0.000	0.000	0.000	0.000
287	B	293	ASN	0	-0.054	-0.058	21.296	0.011	0.011	0.000	0.000	0.000	0.000
288	B	294	TYR	0	-0.029	-0.036	15.219	0.020	0.020	0.000	0.000	0.000	0.000
289	B	295	LEU	0	-0.013	0.011	17.025	-0.010	-0.010	0.000	0.000	0.000	0.000
290	B	296	LYS	1	0.827	0.902	12.940	-0.060	-0.060	0.000	0.000	0.000	0.000
291	B	297	THR	0	0.011	-0.009	12.278	-0.053	-0.053	0.000	0.000	0.000	0.000
292	B	298	TYR	0	-0.025	-0.032	7.240	0.060	0.060	0.000	0.000	0.000	0.000
293	B	299	THR	0	0.007	0.015	6.047	-0.194	-0.194	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:SER)